4-methyl-1-[4-(piperidin-4-ylmethoxy)benzoyl]piperidine hydrochloride

• ChemBase ID: 55799
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: C1NCCC(C1)COc1ccc(cc1)C(=O)N1CCC(CC1)C.Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc(cc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C19H28N2O2.ClH/c1-15-8-12-21(13-9-15)19(22)17-2-4-18(5-3-17)23-14-16-6-10-20-11-7-16;/h2-5,15-16,20H,6-14H2,1H3;1H
• InChIKey: NBAABTVBYSCRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-[4-(piperidin-4-ylmethoxy)benzoyl]piperidine hydrochloride
• IUPAC Traditional name: 4-methyl-1-[4-(piperidin-4-ylmethoxy)benzoyl]piperidine hydrochloride
• Synonyms: 4-Methyl-1-[4-(piperidin-4-ylmethoxy)benzoyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD19103438
• PubChem SID: 162060562
• PubChem CID: 56773768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87611115
• LogD (pH = 7.4): -0.41533896
• Log P: 2.3553112
• Molar Refractivity: 93.058 cm^3
• Polarizability: 36.00259 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false